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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: CCSD/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/cc-pVQZ
 hartrees
Energy at 0K-237.466836
Energy at 298.15K-237.466627
HF Energy-236.774645
Nuclear repulsion energy65.111816
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1283 1219 123.64      
2 A1 689 655 3.65      
3 B2 1181 1123 386.22      

Unscaled Zero Point Vibrational Energy (zpe) 1576.5 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 1498.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/cc-pVQZ
ABC
2.97677 0.42226 0.36981

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.591
F2 0.000 1.025 -0.197
F3 0.000 -1.025 -0.197

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29291.2929
F21.29292.0500
F31.29292.0500

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.896
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability